Zinc in PDB 4hki: Tankyrase 2 in Complex with Flavone

All present enzymatic activity of Tankyrase 2 in Complex with Flavone:
2.4.2.30;

The structure of Tankyrase 2 in Complex with Flavone, PDB code: 4hki was solved by M.Narwal, T.Haikarainen, L.Lehtio, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.39 / 2.15
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	91.400, 97.950, 118.760, 90.00, 90.00, 90.00
R / Rfree (%)	19.1 / 22.9

The binding sites of Zinc atom in the Tankyrase 2 in Complex with Flavone (pdb code 4hki). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Tankyrase 2 in Complex with Flavone, PDB code: 4hki:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Tankyrase 2 in Complex with Flavone


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Tankyrase 2 in Complex with Flavone within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1201 b:25.9 occ:1.00 ND1 A:HIS1084 2.1 28.0 1.0 SG A:CYS1081 2.3 21.2 1.0 SG A:CYS1092 2.3 25.2 1.0 SG A:CYS1089 2.3 21.0 1.0 CE1 A:HIS1084 3.0 28.6 1.0 CB A:CYS1081 3.1 23.5 1.0 CB A:CYS1089 3.2 20.1 1.0 CG A:HIS1084 3.2 29.4 1.0 CB A:CYS1092 3.2 23.7 1.0 CB A:HIS1084 3.7 28.3 1.0 N A:HIS1084 3.8 28.9 1.0 N A:CYS1092 4.0 22.5 1.0 NE2 A:HIS1084 4.2 30.4 1.0 CA A:CYS1092 4.2 22.8 1.0 CD2 A:HIS1084 4.3 29.6 1.0 CA A:HIS1084 4.3 28.1 1.0 CB A:VAL1083 4.5 26.7 1.0 CA A:CYS1081 4.6 23.8 1.0 CA A:CYS1089 4.6 19.6 1.0 C A:VAL1083 4.7 28.2 1.0 N A:VAL1083 4.8 26.5 1.0 CA A:VAL1083 4.9 27.4 1.0 CB A:ILE1091 4.9 23.3 1.0 CG1 A:VAL1083 5.0 26.4 1.0 O A:HOH1306 5.0 22.6 1.0

Zinc binding site 2 out of 2 in the Tankyrase 2 in Complex with Flavone


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Tankyrase 2 in Complex with Flavone within 5.0Å range: probe atom residue distance (Å) B Occ H:Zn1201 b:17.5 occ:1.00 ND1 H:HIS1084 2.1 21.1 1.0 SG H:CYS1089 2.2 14.6 1.0 SG H:CYS1081 2.2 17.0 1.0 SG H:CYS1092 2.4 19.6 1.0 CE1 H:HIS1084 2.9 20.8 1.0 CG H:HIS1084 3.1 19.9 1.0 CB H:CYS1081 3.2 18.1 1.0 CB H:CYS1089 3.2 15.7 1.0 CB H:CYS1092 3.2 18.6 1.0 CB H:HIS1084 3.6 19.1 1.0 N H:CYS1092 3.9 18.1 1.0 N H:HIS1084 4.0 19.8 1.0 NE2 H:HIS1084 4.1 20.6 1.0 CA H:CYS1092 4.2 17.8 1.0 CD2 H:HIS1084 4.2 19.8 1.0 O H:HOH1346 4.2 26.2 1.0 O H:HOH1369 4.3 34.8 1.0 CB H:VAL1083 4.4 20.4 1.0 CA H:HIS1084 4.4 19.1 1.0 CA H:CYS1089 4.6 15.2 1.0 CA H:CYS1081 4.6 19.1 1.0 CB H:ILE1091 4.7 16.8 1.0 N H:VAL1083 4.8 21.1 1.0 O H:HOH1303 4.8 18.0 1.0 C H:VAL1083 4.8 19.8 1.0 CG1 H:VAL1083 4.9 20.5 1.0 CA H:VAL1083 4.9 20.7 1.0 C H:ILE1091 5.0 17.4 1.0

M.Narwal, T.Haikarainen, A.Fallarero, P.M.Vuorela, L.Lehtio. Screening and Structural Analysis of Flavones Inhibiting Tankyrases. J.Med.Chem. V. 56 3507 2013.
ISSN: ISSN 0022-2623
PubMed: 23574272
DOI: 10.1021/JM3018783